GENERAL INFO

Title: 000296068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32ClNO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1217.83832716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1918 -0.6599 1.2188 2.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6917 -126.1048 -131.5879 1.0278 9.9081 -4.7130

JOB |

Energies

Energy Value Units
SCF Done: -1217.83828473 Eh
Zero-point correction 0.454351 Eh
Thermal correction to Energy 0.479548 Eh
Thermal correction to Enthalpy 0.480492 Eh
Thermal correction to Gibbs Free Energy 0.390641 Eh
Sum of electronic and zero-point Energies -1217.383933 Eh
Sum of electronic and thermal Energies -1217.358737 Eh
Sum of electronic and thermal Enthalpies -1217.357793 Eh
Sum of electronic and thermal Free Energies -1217.447644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1635 -0.1625 -1.4205 2.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8415 -129.7803 -128.9803 -5.2856 9.4859 6.0372

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